Modeling molecular polarizabilities with graph-theoretical concepts

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters Part II

Article type: Research Article

Authors: Pogliani, Lionello

Affiliations: Dipartimento di Chimica, Università della Calabria, 87030 Rende (CS), Italy. E-mail: [email protected]

Abstract: A model study of the molecular polarizabilities of a wide heterogeneous class of organic compounds was carried out. The model of this property was based on graph-theoretical molecular connectivity and pseudoconnectivity basis indices, including the corresponding dual indices. The descriptive power of these indices and of the higher-order terms they give rise, was tested when the basis indices were derived by the aid of odd complete graphs. This last type of graph has been used to encode the core electrons of the atoms of which the given molecules are done. The obtained model is very satisfactory and stresses the importance of the odd complete graphs when used to encode the core electrons of atoms with n ≥ 2. Present model also stresses the importance of the dual basis indices in improving the modeling ability of the higher-order connectivity-pseudoconnectivity terms. Another relevant feature of the present model is the importance assumed by the zeroth-order valence molecular connectivity basis index, 0χv, which allows a direct topological-physical interpretation of the modeling.

Keywords: molecular polarizabilities, graph-theoretical connectivity indices, complete graphs, core electrons

DOI: 10.3233/JCM-2004-4413

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 4, pp. 737-751, 2004